5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione

C27H21N5O7 — CID 58041822

IUPAC5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc(C5(C)NC(=O)NC5=O)cc4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H21N5O7/c1-26(22(34)28-24(36)30-26)20-10-16-9-14(3-6-19(16)39-20)7-8-27(23(35)29-25(37)31-27)13-32-12-15-4-5-17(38-2)11-18(15)21(32)33/h3-6,9-11H,12-13H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t26?,27-/m1/s1
InChIKeyAXMVMINLDAIJSJ-SSYAZFEXSA-N
MW527.49 g/mol
LogP1.08
Rot. Bonds4

About 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione

5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione (PubChem CID 58041822) has the molecular formula C27H21N5O7 and a molecular weight of 527.49 g/mol. Its IUPAC name is 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione
PubChem CID58041822
Molecular FormulaC27H21N5O7
Molecular Weight527.49 g/mol
Exact Mass527.14
IUPAC Name5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc(C5(C)NC(=O)NC5=O)cc4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H21N5O7/c1-26(22(34)28-24(36)30-26)20-10-16-9-14(3-6-19(16)39-20)7-8-27(23(35)29-25(37)31-27)13-32-12-15-4-5-17(38-2)11-18(15)21(32)33/h3-6,9-11H,12-13H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t26?,27-/m1/s1
InChIKeyAXMVMINLDAIJSJ-SSYAZFEXSA-N
XLogP1.08
TPSA159.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione (CID 58041822) is 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4oc(C5(C)NC(=O)NC5=O)cc4c3)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione?
The InChIKey is AXMVMINLDAIJSJ-SSYAZFEXSA-N. The full InChI is InChI=1S/C27H21N5O7/c1-26(22(34)28-24(36)30-26)20-10-16-9-14(3-6-19(16)39-20)7-8-27(23(35)29-25(37)31-27)13-32-12-15-4-5-17(38-2)11-18(15)21(32)33/h3-6,9-11H,12-13H2,1-2H3,(H2,28,30,34,36)(H2,29,31,35,37)/t26?,27-/m1/s1.
What are the key properties of 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione?
5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione has a molecular weight of 527.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-1-benzofuran-2-yl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 58041822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).